[(2S)-1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 452618
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: c1(n2c(nc(c2)c2c(Cl)cccc2)sc1)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O2S/c18-13-6-2-1-5-12(13)14-8-21-15(10-24-17(21)19-14)16(23)20-7-3-4-11(20)9-22/h1-2,5-6,8,10-11,22H,3-4,7,9H2/t11-/m0/s1
• InChIKey: YFFUVBRGFONKNE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.95
• Polar Surface Area: 57.84 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.093811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.422437
• LogD (pH = 7.4): 2.4238095
• Log P: 2.4238272
• Molar Refractivity: 105.3342 cm^3
• Polarizability: 36.765602 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3